GENERAL INFO

Title: 000020766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -306.042900535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0729 -2.5640 0.2353 6.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6532 -33.4502 -36.3800 -1.7230 0.5738 -0.6423

JOB |

Energies

Energy Value Units
SCF Done: -306.042900413 Eh
Zero-point correction 0.091748 Eh
Thermal correction to Energy 0.098874 Eh
Thermal correction to Enthalpy 0.099818 Eh
Thermal correction to Gibbs Free Energy 0.060416 Eh
Sum of electronic and zero-point Energies -305.951152 Eh
Sum of electronic and thermal Energies -305.944027 Eh
Sum of electronic and thermal Enthalpies -305.943083 Eh
Sum of electronic and thermal Free Energies -305.982485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1558 2.3702 0.0063 6.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6554 -33.5956 -36.5152 1.6172 0.0733 -0.0326

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